2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H12BrIN2O7S — CID 6512513

About 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6512513) has the molecular formula C19H12BrIN2O7S and a molecular weight of 619.19 g/mol. Its IUPAC name is 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 6512513
• Molecular Formula: C19H12BrIN2O7S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 617.86
• IUPAC Name: 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C19H12BrIN2O7S/c20-14-7-12(21)5-11(17(14)30-9-16(24)25)6-15-18(26)22(19(27)31-15)8-10-2-1-3-13(4-10)23(28)29/h1-7H,8-9H2,(H,24,25)/b15-6-
• InChIKey: BSCTYDBKCHUARK-UUASQNMZSA-N
• XLogP: 4.66
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 6512513) is 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(I)cc1/C=C1\SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O.

What is the InChIKey of 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is BSCTYDBKCHUARK-UUASQNMZSA-N. The full InChI is InChI=1S/C19H12BrIN2O7S/c20-14-7-12(21)5-11(17(14)30-9-16(24)25)6-15-18(26)22(19(27)31-15)8-10-2-1-3-13(4-10)23(28)29/h1-7H,8-9H2,(H,24,25)/b15-6-.

What are the key properties of 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 619.19 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-iodo-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6512513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).